4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline

C13H19ClN2O2S2 — CID 107452644

IUPAC4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
SMILESCC1(C)CCN(S(=O)(=O)c2cc(N)ccc2Cl)CCS1
InChIInChI=1S/C13H19ClN2O2S2/c1-13(2)5-6-16(7-8-19-13)20(17,18)12-9-10(15)3-4-11(12)14/h3-4,9H,5-8,15H2,1-2H3
InChIKeyWWJYCDQSURRQRK-UHFFFAOYSA-N
MW334.89 g/mol
LogP2.83
Rot. Bonds2

About 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline

4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline (PubChem CID 107452644) has the molecular formula C13H19ClN2O2S2 and a molecular weight of 334.89 g/mol. Its IUPAC name is 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
PubChem CID107452644
Molecular FormulaC13H19ClN2O2S2
Molecular Weight334.89 g/mol
Exact Mass334.06
IUPAC Name4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
SMILESCC1(C)CCN(S(=O)(=O)c2cc(N)ccc2Cl)CCS1
InChIInChI=1S/C13H19ClN2O2S2/c1-13(2)5-6-16(7-8-19-13)20(17,18)12-9-10(15)3-4-11(12)14/h3-4,9H,5-8,15H2,1-2H3
InChIKeyWWJYCDQSURRQRK-UHFFFAOYSA-N
XLogP2.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61125223
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
CID 107452666
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107459952
1-(5-amino-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 164885281
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline
CID 107452671
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125849

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline?
The IUPAC name of 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline (CID 107452644) is 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline?
The canonical SMILES for 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline is CC1(C)CCN(S(=O)(=O)c2cc(N)ccc2Cl)CCS1.
What is the InChIKey of 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline?
The InChIKey is WWJYCDQSURRQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S2/c1-13(2)5-6-16(7-8-19-13)20(17,18)12-9-10(15)3-4-11(12)14/h3-4,9H,5-8,15H2,1-2H3.
What are the key properties of 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline?
4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline has a molecular weight of 334.89 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 107452644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).